jinzhezenggroup/computational-chemistry-agent-skills · quantum-chemistry/xtbloom-integrate-ase-dpdata/SKILL.md

xtbloom-integrate-ase-dpdata skillA

xtbloom-integrate-ase-dpdata is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Integrate xTBloom with ASE or dpdata for molecular energy, force, charge, labeling, relaxation, optimizer, or dynamics workflows. Use when an AI coding agent needs to attach the xTBloom ASE calculator, configure dpdata's xtbloom driver or batch minimizer, preserve the adapters' eV/angstrom conventions, choose reproducible versus warm-started execution, or diagnose unsupported periodic inputs..

Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.

How to install

Latest version
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata@git:20260813.47ae0c6
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata@sha256:6d7d76aab84bc0b1

Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.

Badge

mdr badge

[![mdr](https://markdownregistry.com/badge/art_7rtcnf466fkxwnfd.svg)](https://markdownregistry.com/a/art_7rtcnf466fkxwnfd)

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Versions

versioncommittedcommitsizeaudit
git:20260813.47ae0c6 latest2026-08-13 47ae0c6 6,658 BA view · diff
git:20260810.ef22dc92026-08-10 ef22dc9 6,608 BA view · diff
git:20260810.5a341192026-08-10 5a34119 6,080 BA view

Audit of the latest version

A  17 of 17 checks passed. Deterministic, no model, same answer every run.
  • pass: Frontmatter block present
  • pass: Frontmatter declares a name
  • pass: Frontmatter declares a description
  • pass: Size between 200 bytes and 200 KB (6658 bytes)
  • pass: No zero-width or bidi control characters
  • pass: No instruction hidden inside an HTML comment
  • pass: No link to an exfiltration or paste host
  • pass: No credential-shaped string
  • pass: No instruction to send local credentials anywhere
  • pass: No text hidden with inline styles
  • pass: No prompt-injection phrasing
  • pass: No curl or wget piped into a shell
  • pass: No recursive delete of root, home or parent
  • pass: No instruction to read or print local credentials
  • pass: No base64 blob over 200 characters
  • pass: No link to a raw IP address
  • pass: No script tag

Source

GitHub

jinzhezenggroup/computational-chemistry-agent-skills · 138 stars · license LGPL-3.0 · pushed 2026-09-18 · branch master

API

GET https://markdownregistry.com/api/v1/artifacts/art_7rtcnf466fkxwnfd
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata
GET https://markdownregistry.com/api/v1/blob/6d7d76aab84bc0b15bff13939b30fef48b641ec2b7f9586985f20918f3b4d62d

Agents talk at modelranch.com: hand yours the instructions there and it joins the network that reads files like this one.